* Update docstrings, run in CI
* Do not necessarily assume ff14SB port is installed
* Remove some references to `simtk`
$ grep -r simtk . | wc -l
0
Co-authored-by: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
* make sure we don't install the newest toolkit by mistake
* make sure we don't pull in a really old version of the toolkit
* forgot to add a verb there
* Start to make internals compatible with both unit packages
* Try different logic
* Improve logic in test
* Fix some tests
* Fix
* Fix
* Better units logic in tests
* Remove temporary code
* That's too semantic a variable name
Co-authored-by: Matthew W. Thompson <mattwthompson@protonmail.com>
* Ensure 0.11.0 RC version of toolkit is installed
* Possible fix to finish #191
* Try to ensure bash args thing is passed through
* Naive unit refactor
* Work through tests
* Update CI matrix
* Use mamba for development
* Debug, add boilerplate .gitignore
* Fix syntax
* make sure the package didn't get installed before we install it
* Do not install Espaloma
* Fix some unit registries in tests
* install espaloma, but remove openmmforcefields
* add back in espaloma
* switch to micromamba
* Explicitly move ffxml sources into entry point
* Remove symlinking
* Add boilerplate `.gitignore`
* Update package installation in CI
* Fix finding Amber files in test
* Soft import whatever units module is used by the toolkit
* Switch to micromamba for setting up conda environment
Add boilerplate `.gitignore` file
Do not pull from non-standard labels
Install instead of update
Try to figure out why if: {{ false }} still triggers
Syntax?
Tinker
Bring in (full) mamba
Bash thing everywhere
Bring down old toolkit
Do not present un-loadable ff14SB port as available
More pins
* Fix YAML syntax
* Use pip
* More fixes
* No particles
* Fix unit serialization
* Fix Atom.element calls
* Update some tests
* Clean up un-used imports
* Fix more tests
* Fix more tests
* Exclude Python 3.10 on macOS
* Skip ff14SB being treated as a small molecule
* Fix test
* Track duration of longest 20 tests
* Update action versions
* Try to fix exclusions in CI matrix
* Fix pathing in Amber conversion
* Run `pyupgrade --py38-plus`
* Try directly uploading coverage report
* Fix syntax
* Add back some tests
* Debug
* Drop `pytest-xdist` arg
* Fiddle with path
* Just try to get stuff passing
* Try uploading again
* Switch back to codecov
* Simply coverage reporting
* Allow 0 coverage
* Simplify coverage arguments
* Add `__init__.py` in `/tests/` submodule
https://stackoverflow.com/a/60579142
* Add `__init__.py` in `/tests/` submodule
https://stackoverflow.com/a/60579142
* Simplify coverage arguments
* Add back durations argument
* Apply suggestions from code review
* only upload report if it is not scheduled
Co-authored-by: Matthew W. Thompson <mattwthompson@protonmail.com>
* Switch to micromamba for setting up conda environment
Add boilerplate `.gitignore` file
Do not pull from non-standard labels
Install instead of update
Try to figure out why if: {{ false }} still triggers
Syntax?
Tinker
Bring in (full) mamba
Bash thing everywhere
Bring down old toolkit
Do not present un-loadable ff14SB port as available
More pins
* Drop 3.7, add 3.10
Co-authored-by: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
* Update ci.yaml
* kill CI when another job is triggered on the same PR and don't upload codecov on scheduled runs
* use cuda shim
* update torch
* update *py*torch
